Resonant x-ray emission of hexagonal boron nitride

Abstract

The electronic structure of hexagonal boron nitride (h-BN) is explored using measurements of x-ray absorption and resonant inelastic x-ray scattering (RIXS) at the nitrogen K edge (1s) in tandem with calculations using many-body perturbation theory within the GW and Bethe-Salpeter equation (BSE) approximations. Our calculations include the effects of lattice disorder from phonons activated thermally and from zero point energy. They highlight the influence of disorder on near-edge x-ray spectra.

Vibrational Effects in X-ray Absorption Spectra of Two-Dimensional Layered Materials

“…An alternative approach based on stochastic modeling based on the Williams-Lax theory was used to account for zero-point motions in the opti-cal spectra of nano-diamonds. [24] More recent examples of core excitations concern the Mg K-edge in MgO [25], and N K-edge in h-BN [26]. Here, we approach the problem from two sides.…”

Resonant x-ray emission and valence-band lifetime broadening in LiNO3

“…Each structure in the ensemble is a possible configuration of a subset of the atoms within the crystal. To generate the ensemble of disordered structures we make use of the phonon-mode approach introduced previously [2,3], and expanded on in [13] and separately in [14]. Briefly, the phonon modes of a structure are assumed to be harmonic.…”

All-electron many-body approach to resonant inelastic x-ray scattering

“…For the first-principles calculations of both valence and core excitations in solids, the Bethe-Salpeter equation (BSE) formalism [8][9][10][11][12][13] has become the state of the art in recent decades. However, only few applications of the BSE formalism to RIXS [14][15][16][17][18][19][20] have been presented so far. All of them relied on the pseudopotential approximation where only selected valence and conduction orbitals are explicitly included in the calculation, while more strongly-bound electrons are only treated implicitly through the pseudopotential.…”